3-(2-methylpropyl)-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C10H13F3N6 — CID 131913414

IUPAC3-(2-methylpropyl)-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(C)Cc1nc(-c2cn[nH]n2)n(CC(F)(F)F)n1
InChIInChI=1S/C10H13F3N6/c1-6(2)3-8-15-9(7-4-14-18-16-7)19(17-8)5-10(11,12)13/h4,6H,3,5H2,1-2H3,(H,14,16,18)
InChIKeyRCQJSWAPQSMVNW-UHFFFAOYSA-N
MW274.25 g/mol
LogP1.82
Rot. Bonds4

About 3-(2-methylpropyl)-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-(2-methylpropyl)-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 131913414) has the molecular formula C10H13F3N6 and a molecular weight of 274.25 g/mol. Its IUPAC name is 3-(2-methylpropyl)-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methylpropyl)-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID131913414
Molecular FormulaC10H13F3N6
Molecular Weight274.25 g/mol
Exact Mass274.12
IUPAC Name3-(2-methylpropyl)-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(C)Cc1nc(-c2cn[nH]n2)n(CC(F)(F)F)n1
InChIInChI=1S/C10H13F3N6/c1-6(2)3-8-15-9(7-4-14-18-16-7)19(17-8)5-10(11,12)13/h4,6H,3,5H2,1-2H3,(H,14,16,18)
InChIKeyRCQJSWAPQSMVNW-UHFFFAOYSA-N
XLogP1.82
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclopropyl-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 72844530
2-[5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
CID 131892086
3-methyl-5-(5-methyl-2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 131928305
N-(2,2-difluoroethyl)-5-(1-methyltriazol-4-yl)-1H-1,2,4-triazol-3-amine
CID 136574787
3,3-difluoro-1-[4-prop-2-enyl-5-(2H-triazol-4-yl)-1,2,4-triazol-3-yl]piperidine
CID 154787222
3-(2H-triazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 167802974
3-(2H-triazol-4-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 167873769
3-(2H-triazol-4-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 167887048
3,4-dimethyl-5-(2H-triazol-4-yl)-1,2,4-triazole
CID 18726653
1-Ethyl-3-(2-methyltriazol-4-yl)-1,2,4-triazole
CID 70250351
1-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)triazole
CID 136636352
2-[4-(2-Ethyl-1,2,4-triazol-3-yl)triazol-1-yl]ethanamine
CID 65947974

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-(2-methylpropyl)-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 131913414) is 3-(2-methylpropyl)-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2-methylpropyl)-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-(2-methylpropyl)-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is CC(C)Cc1nc(-c2cn[nH]n2)n(CC(F)(F)F)n1.
What is the InChIKey of 3-(2-methylpropyl)-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is RCQJSWAPQSMVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N6/c1-6(2)3-8-15-9(7-4-14-18-16-7)19(17-8)5-10(11,12)13/h4,6H,3,5H2,1-2H3,(H,14,16,18).
What are the key properties of 3-(2-methylpropyl)-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-(2-methylpropyl)-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 274.25 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-5-(2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 131913414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).